CID 3022100

O-toluic acid, 4-allyloxy-3-ethyl-5-propyl-

Structural Information

Molecular Formula
C16H22O3
SMILES
CCCC1=CC(=C(C(=C1OCC=C)CC)C)C(=O)O
InChI
InChI=1S/C16H22O3/c1-5-8-12-10-14(16(17)18)11(4)13(7-3)15(12)19-9-6-2/h6,10H,2,5,7-9H2,1,3-4H3,(H,17,18)
InChIKey
NCUCDFZBAOBFRB-UHFFFAOYSA-N
Compound name
3-ethyl-2-methyl-4-prop-2-enoxy-5-propylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1569 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.16418 160.7
[M+Na]+ 285.14612 168.6
[M-H]- 261.14962 163.2
[M+NH4]+ 280.19072 177.7
[M+K]+ 301.12006 165.2
[M+H-H2O]+ 245.15416 154.8
[M+HCOO]- 307.15510 181.5
[M+CH3COO]- 321.17075 199.8
[M+Na-2H]- 283.13157 160.9
[M]+ 262.15635 165.2
[M]- 262.15745 165.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.